GENERAL INFO

Title: 000277187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.265456725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 0.2084 0.3799 1.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7726 -85.1691 -80.6568 1.6974 5.8197 0.2389

JOB |

Energies

Energy Value Units
SCF Done: -645.265445866 Eh
Zero-point correction 0.176648 Eh
Thermal correction to Energy 0.189323 Eh
Thermal correction to Enthalpy 0.190267 Eh
Thermal correction to Gibbs Free Energy 0.136137 Eh
Sum of electronic and zero-point Energies -645.088798 Eh
Sum of electronic and thermal Energies -645.076123 Eh
Sum of electronic and thermal Enthalpies -645.075179 Eh
Sum of electronic and thermal Free Energies -645.129309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3347 -0.2365 -0.2334 1.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2968 -84.5444 -81.9837 -3.4433 -4.3805 1.7459

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